(3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide

C16H30N2O4S — CID 124873524

IUPAC(3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide
SMILESCCCCO[C@@H]1C[C@@H](NC(=O)N2CC[C@@H](S(C)(=O)=O)C2)C1(C)C
InChIInChI=1S/C16H30N2O4S/c1-5-6-9-22-14-10-13(16(14,2)3)17-15(19)18-8-7-12(11-18)23(4,20)21/h12-14H,5-11H2,1-4H3,(H,17,19)/t12-,13-,14-/m1/s1
InChIKeyHZFPADMYZWJNPN-MGPQQGTHSA-N
MW346.49 g/mol
LogP1.80
Rot. Bonds6

About (3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide

(3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide (PubChem CID 124873524) has the molecular formula C16H30N2O4S and a molecular weight of 346.49 g/mol. Its IUPAC name is (3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide
PubChem CID124873524
Molecular FormulaC16H30N2O4S
Molecular Weight346.49 g/mol
Exact Mass346.19
IUPAC Name(3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide
SMILESCCCCO[C@@H]1C[C@@H](NC(=O)N2CC[C@@H](S(C)(=O)=O)C2)C1(C)C
InChIInChI=1S/C16H30N2O4S/c1-5-6-9-22-14-10-13(16(14,2)3)17-15(19)18-8-7-12(11-18)23(4,20)21/h12-14H,5-11H2,1-4H3,(H,17,19)/t12-,13-,14-/m1/s1
InChIKeyHZFPADMYZWJNPN-MGPQQGTHSA-N
XLogP1.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)pentanamide
CID 120563993
(3S)-N-(4,4-diethylcyclohexyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 124841676
(2S)-2-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-3,3-dimethylbutanamide
CID 119819267
cis-(1R,3S)-3-butoxy-N,2,2-trimethylcyclobutan-1-amine
CID 95757330
3-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-2-methylbutanamide;hydrochloride
CID 120502255
(3S)-4-amino-N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylbutanamide
CID 100632174
(3S)-4-amino-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylbutanamide
CID 100632207
2-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-2-methylpentanamide;hydrochloride
CID 119819292
1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine
CID 111757560
4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid
CID 122031836
2-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-2-(oxan-4-yl)acetamide
CID 120796320
N-(3-butoxy-2,2-dimethylcyclobutyl)piperidine-3-carboxamide;hydrochloride
CID 119343920

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide (CID 124873524) is (3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide is CCCCO[C@@H]1C[C@@H](NC(=O)N2CC[C@@H](S(C)(=O)=O)C2)C1(C)C.
What is the InChIKey of (3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide?
The InChIKey is HZFPADMYZWJNPN-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H30N2O4S/c1-5-6-9-22-14-10-13(16(14,2)3)17-15(19)18-8-7-12(11-18)23(4,20)21/h12-14H,5-11H2,1-4H3,(H,17,19)/t12-,13-,14-/m1/s1.
What are the key properties of (3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide?
(3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide has a molecular weight of 346.49 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide is sourced from PubChem (CID 124873524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).